[en] First-principles generalized pseudopotential theory (GPT) provides a fundamental basis for transferable multi-ion interatomic potentials in d-electron transition metals within density-functional quantum mechanics. In mid-period bcc metals, where multi-ion angular forces are important to structural properties, simplified model GPT or MGPT potentials have been developed based on canonical d bands to allow analytic forms and large-scale atomistic simulations. Robust, advanced-generation MGPT potentials have now been obtained for Ta and Mo and successfully applied to a wide range of structural, thermodynamic, defect and mechanical properties at both ambient and extreme conditions of pressure and temperature. Recent algorithm improvements have also led to a more general matrix representation of MGPT beyond canonical bands allowing increased accuracy and extension to f-electron actinide metals, an order of magnitude increase in computational speed, and the current development of temperature-dependent potentials

[en] We discuss the development of the tabular equation of state (EOS) models for ablator materials in current use at Lawrence Livermore National Laboratory in simulations of inertial confinement fusion (ICF) experiments at the National Ignition Facility. We illustrate the methods with a review of current models for ablator materials and discuss some of the challenges in performing hydrocode simulations with high-fidelity multiphase models. We stress the importance of experimental data, as well as the utility of ab initio electronic structure calculations, in regions where data is not currently available. We illustrate why Hugoniot data alone is not sufficient to constrain the EOS models. These cases illustrate the importance of experimental EOS data in multi-megabar regimes, and the vital role they play in the development and validation of EOS models for ICF simulations. (paper)

[en] Fine-grained diamond, or high-density carbon (HDC), is being used as an ablator for inertial confinement fusion (ICF) research at the National Ignition Facility (NIF). Accurate equation of state (EOS) knowledge over a wide range of phase space is critical in the design and analysis of integrated ICF experiments. Here in this paper, we report shock and release measurements of the shock impedance mismatch between HDC and liquid deuterium conducted during shock-timing experiments having a first shock in the ablator ranging between 8 and 14 Mbar. Using ultrafast Doppler imaging velocimetry to track the leading shock front, we characterize the shock velocity discontinuity upon the arrival of the shock at the HDC/liquid deuterium interface. Comparing the experimental data with tabular EOS models used to simulate integrated ICF experiments indicates the need for an improved multiphase EOS model for HDC in order to achieve a significant increase in neutron yield in indirect-driven ICF implosions with HDC ablators.

[en] Material equation-of-state (EOS) models, generally providing the pressure and internal energy for a given density and temperature, are required to close the equations of hydrodynamics. As a result they are an essential piece of physics used to simulate inertial confinement fusion (ICF) implosions. Historically, EOS models based on different physical/chemical pictures of matter have been developed for ICF relevant materials such as the deuterium (D-2) or deuterium-tritium (DT) fuel, as well as candidate ablator materials such as polystyrene (CH), glow-discharge polymer (GDP), beryllium (Be), carbon (C), and boron carbide (B₄C). The accuracy of these EOS models can directly affect the reliability of ICF target design and understanding, as shock timing and material compressibility are essentially determined by what EOS models are used in ICF simulations. Systematic comparisons of current EOS models, benchmarking with experiments, not only help us to understand what the model differences are and why they occur, but also to identify the state-of-the-art EOS models for ICF target designers to use. For this purpose, the first Equation-of-State Workshop, supported by the US Department of Energy's ICF program, was held at the Laboratory for Laser Energetics (LLE), University of Rochester on 31 May-2 June, 2017. This paper presents a detailed review on the findings from this workshop: (1) 5-10% model-model variations exist throughout the relevant parameter space, and can be much larger in regions where ionization and dissociation are occurring (2) the D₂ EOS is particularly uncertain, with no single model able to match the available experimental data, and this drives similar uncertainties in the CH EOS, and (3) new experimental capabilities such as Hugoniot measurements around 100 Mbar and high-quality temperature measurements are essential to reducing EOS uncertainty. (authors)